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Name |
Tetrahydroaltersolanol B
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Molecular Formula | C16H20O6 | |
IUPAC Name* |
(2R,3S,4aS,9aS,10R)-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
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SMILES |
C[C@@]1(C[C@H]2[C@H](C[C@H]1O)C(=O)C3=C([C@@H]2O)C=C(C=C3O)OC)O
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InChI |
InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,14,17-19,21H,5-6H2,1-2H3/t8-,10-,12+,14-,16-/m0/s1
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InChIKey |
GYPNJHLHXZTDFI-AGMUGAOZSA-N
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Synonyms |
Tetrahydroaltersolanol B; Tetrahydroaltersolanol-b; 7H9XZJ8YVD; 85483-70-1; (2R,3S,4aS,9aS,10R)-1,3,4,4a,9a,10-Hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-9(2H)-anthracenone; UNII-7H9XZJ8YVD; CHEMBL2011665; 9(2H)-ANTHRACENONE, 1,3,4,4A,9A,10-HEXAHYDRO-2,3,8,10-TETRAHYDROXY-6-METHOXY-3-METHYL-, (2R-(2.ALPHA.,3.ALPHA.,4A.ALPHA.,9A.BETA.,10.ALPHA.))-; 9(2H)-Anthracenone, 1,3,4,4a,9a,10-hexahydro-2,3,8,10-tetrahydroxy-6-methoxy-3-methyl-, (2R-(2alpha,3alpha,4aalpha,9abeta,10alpha))-
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CAS | 85483-70-1 | |
PubChem CID | 70683135 | |
ChEMBL ID | CHEMBL2011665 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 308.33 | ALogp: | 0.4 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 22 | QED Weighted: | 0.62 |
Caco-2 Permeability: | -5.348 | MDCK Permeability: | 0.00000725 |
Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.462 |
Human Intestinal Absorption (HIA): | 0.749 | 20% Bioavailability (F20%): | 0.542 |
30% Bioavailability (F30%): | 0.97 |
Blood-Brain-Barrier Penetration (BBB): | 0.134 | Plasma Protein Binding (PPB): | 75.44% |
Volume Distribution (VD): | 0.911 | Fu: | 16.64% |
CYP1A2-inhibitor: | 0.034 | CYP1A2-substrate: | 0.255 |
CYP2C19-inhibitor: | 0.009 | CYP2C19-substrate: | 0.472 |
CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.215 |
CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.171 |
CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.204 |
Clearance (CL): | 14.437 | Half-life (T1/2): | 0.557 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.236 |
Drug-inuced Liver Injury (DILI): | 0.221 | AMES Toxicity: | 0.096 |
Rat Oral Acute Toxicity: | 0.069 | Maximum Recommended Daily Dose: | 0.189 |
Skin Sensitization: | 0.601 | Carcinogencity: | 0.175 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
Respiratory Toxicity: | 0.764 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002598 | ![]() |
0.690 | D0Z1FX | ![]() |
0.269 | ||
ENC005224 | ![]() |
0.667 | D0R9WP | ![]() |
0.265 | ||
ENC002081 | ![]() |
0.662 | D03DXN | ![]() |
0.260 | ||
ENC002510 | ![]() |
0.544 | D0J1ML | ![]() |
0.253 | ||
ENC002607 | ![]() |
0.526 | D0T7ZQ | ![]() |
0.253 | ||
ENC002695 | ![]() |
0.526 | D07MGA | ![]() |
0.250 | ||
ENC002159 | ![]() |
0.526 | D08QMX | ![]() |
0.247 | ||
ENC006047 | ![]() |
0.522 | D0D4HN | ![]() |
0.241 | ||
ENC002597 | ![]() |
0.519 | D03BLF | ![]() |
0.241 | ||
ENC006046 | ![]() |
0.479 | D01XWG | ![]() |
0.237 |